Keywords

Computational Peptides, Protein/Peptide Interactions, Molecular Simulations, Drug Design

Abstract

As important physiologically active substances, peptides have always received widespread attention in related fields. In recent years, due to the central role peptides play in cell signal transduction and the discovery of special properties such as protein interaction networks targeted by biopharmaceuticals, people have once again aroused strong interest in peptides. Along with this, the theoretical and computational research work on peptides has grown rapidly and made great progress. This article systematically summarizes the research scope and research characteristics of this field with the theme of “Computational Peptidology”, and covers the aspects of peptide database construction, functional activity prediction, molecular docking, dynamics simulation, structural data analysis, molecular design modification, and system biology. This article introduces the main research directions and current development status of computational peptide science by classifying them into several aspects such as learning behavior. The focus is to explore the use of computational chemistry and bioinformatics methods to analyze the molecular mechanism and physical and chemical basis of the recognition and interaction of peptides and proteins, thereby providing theoretical guidance for the design of peptide drugs. In addition, this article also proposes the potential application prospects of computational peptide science in the fields of peptide nanomaterials and biosurfactants.

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Original research done by Ren Yanrong, Tian Feifei, Zhou Peng

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